Lubos Mitas

Bio

Professor Mitas joined the NC State Department of Physics after spending several years as a theorist at the National Center for Supercomputing Applications, University of Illinois. He is a member of the Center for High Performance Simulation specializing in computational and theoretical approaches for nanoscience/materials, biomolecular and quantum systems. His work includes many-body computational methods such as quantum Monte Carlo simulations of electronic structures. He is known for pioneering high-accuracy calculations of atoms, molecules, clusters and solids, analysis of many body nodes of fermion states and applications of pairing wave functions to electronic structures. He has also been co-developer of multi- dimensional spatial interpolation and landscape processes methods for modeling, visualization and simulations of geospatial processes.

Publications

• A new generation of effective core potentials: Selected lanthanides and heavy elements , JOURNAL OF CHEMICAL PHYSICS (2024)
• Fixed-node errors in real space quantum Monte Carlo at high densities: Closed-shell atomic correlation energies , CHEMICAL PHYSICS LETTERS (2024)
• Colossal band gap response of single-layer phosphorene to strain predicted by quantum Monte Carlo , PHYSICAL REVIEW RESEARCH (2023)
• The role of electron correlations in the electronic structure of putative Chern magnet TbMn₆Sn₆ , NPJ QUANTUM MATERIALS (2023)
• A new generation of effective core potentials from correlated and spin-orbit calculations: Selected heavy elements , JOURNAL OF CHEMICAL PHYSICS (2022)
• Assessing the accuracy of compound formation energies with quantum Monte Carlo , PHYSICAL REVIEW B (2022)
• Correlation consistent effective core potentials for late 3d transition metals adapted for plane wave calculations , JOURNAL OF CHEMICAL PHYSICS (2022)
• Electronic structure of a-RuCl3 by fixed-node and fixed-phase diffusion Monte Carlo methods , PHYSICAL REVIEW B (2022)
• High Accuracy Transition Metal Effective Cores for the Many-Body Diffusion Monte Carlo Method , JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2022)
• Weighted nodal domain averages of eigenstates for quantum Monte Carlo and beyond , CHEMICAL PHYSICS (2022)